Heptaethylene glycol

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Logo pink
Are you a
new drug developer?
Contact us to learn more about our customized products and solutions.
Name
Heptaethylene glycol
Accession Number
DB03394  (EXPT02477)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
  • 3,6,9,12,15,18-hexaoxaeicosane-1,20-diol
  • Heptaethylene glycol, Peg330
Categories
UNII
ZBR3T82M2V
CAS number
5617-32-3
Weight
Average: 326.3832
Monoisotopic: 326.194067936
Chemical Formula
C14H30O8
InChI Key
XPJRQAIZZQMSCM-UHFFFAOYSA-N
InChI
InChI=1S/C14H30O8/c15-1-3-17-5-7-19-9-11-21-13-14-22-12-10-20-8-6-18-4-2-16/h15-16H,1-14H2
IUPAC Name
3,6,9,12,15,18-hexaoxaicosane-1,20-diol
SMILES
OCCOCCOCCOCCOCCOCCOCCO

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UCarbonyl reductase [NADPH] 1Not AvailableHumans
Absorption
Not Available
Volume of distribution
Not Available
Protein binding
Not Available
Metabolism
Not Available
Route of elimination
Not Available
Half life
Not Available
Clearance
Not Available
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
DrugInteraction
Abicipar PegolThe therapeutic efficacy of Abicipar Pegol can be decreased when used in combination with Heptaethylene glycol.
Antihemophilic Factor (Recombinant), PEGylatedThe therapeutic efficacy of Antihemophilic Factor (Recombinant), PEGylated can be decreased when used in combination with Heptaethylene glycol.
Cepeginterferon alfa-2BThe therapeutic efficacy of Cepeginterferon alfa-2B can be decreased when used in combination with Heptaethylene glycol.
Certolizumab pegolThe therapeutic efficacy of Certolizumab pegol can be decreased when used in combination with Heptaethylene glycol.
Damoctocog alfa pegolThe therapeutic efficacy of Damoctocog alfa pegol can be decreased when used in combination with Heptaethylene glycol.
Egaptivon pegolThe therapeutic efficacy of Egaptivon pegol can be decreased when used in combination with Heptaethylene glycol.
ElapegademaseThe therapeutic efficacy of Elapegademase can be decreased when used in combination with Heptaethylene glycol.
Eptacog alfa pegol (activated)The therapeutic efficacy of Eptacog alfa pegol (activated) can be decreased when used in combination with Heptaethylene glycol.
GlycoPEG-GCSFThe therapeutic efficacy of GlycoPEG-GCSF can be decreased when used in combination with Heptaethylene glycol.
Insulin peglisproThe therapeutic efficacy of Insulin peglispro can be decreased when used in combination with Heptaethylene glycol.
Additional Data Available
  • Extended Description
    Extended Description

    Extended description of the mechanism of action and particular properties of each drug interaction.

    Learn more
  • Severity
    Severity

    A severity rating for each drug interaction, from minor to major.

    Learn more
  • Evidence Level
    Evidence Level

    A rating for the strength of the evidence supporting each drug interaction.

    Learn more
  • Action
    Action

    An effect category for each drug interaction. Know how this interaction affects the subject drug.

    Learn more
Food Interactions
Not Available

References

General References
Not Available
External Links
Human Metabolome Database
HMDB0061835
PubChem Compound
79718
PubChem Substance
46504978
ChemSpider
72017
ChEBI
44748
HET
P33
PDB Entries
1oxn / 1oxq / 1oy7 / 1t0t / 1vg9 / 1wma / 1y4l / 1zzm / 2aaw / 2afv
show 77 more

Clinical Trials

Clinical Trials
Not Available

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility1.55 mg/mLALOGPS
logP-0.65ALOGPS
logP-1.5ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)14.82ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area95.84 Å2ChemAxon
Rotatable Bond Count19ChemAxon
Refractivity80.81 m3·mol-1ChemAxon
Polarizability37.93 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.8022
Blood Brain Barrier+0.7177
Caco-2 permeable-0.6047
P-glycoprotein substrateNon-substrate0.5512
P-glycoprotein inhibitor INon-inhibitor0.871
P-glycoprotein inhibitor IINon-inhibitor0.5686
Renal organic cation transporterNon-inhibitor0.8556
CYP450 2C9 substrateNon-substrate0.855
CYP450 2D6 substrateNon-substrate0.8718
CYP450 3A4 substrateNon-substrate0.7379
CYP450 1A2 substrateNon-inhibitor0.9373
CYP450 2C9 inhibitorNon-inhibitor0.9171
CYP450 2D6 inhibitorNon-inhibitor0.9671
CYP450 2C19 inhibitorNon-inhibitor0.9138
CYP450 3A4 inhibitorNon-inhibitor0.9509
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9547
Ames testNon AMES toxic0.8251
CarcinogenicityNon-carcinogens0.7438
BiodegradationReady biodegradable0.6178
Rat acute toxicity0.9772 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8496
hERG inhibition (predictor II)Non-inhibitor0.8278
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as polyethylene glycols. These are oligomers or polymers of ethylene oxide, with the general formula (C2H4O)n (with n>=3).
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Ethers
Direct Parent
Polyethylene glycols
Alternative Parents
Primary alcohols / Hydrocarbon derivatives
Substituents
Polyethylene glycol / Hydrocarbon derivative / Primary alcohol / Alcohol / Aliphatic acyclic compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
poly(ethylene glycol) (CHEBI:44748)

Targets

Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Prostaglandin-e2 9-reductase activity
Specific Function
NADPH-dependent reductase with broad substrate specificity. Catalyzes the reduction of a wide variety of carbonyl compounds including quinones, prostaglandins, menadione, plus various xenobiotics. ...
Gene Name
CBR1
Uniprot ID
P16152
Uniprot Name
Carbonyl reductase [NADPH] 1
Molecular Weight
30374.73 Da

Drug created on June 13, 2005 07:24 / Updated on September 15, 2019 08:11